N-Bocamino-cyano-acetic acid ethyl ester

Introduction

CAS No. :	865370-16-7	MDL No. :	MFCD11616708
Formula :	C10H16N2O4	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	KJUZWYMGERWKTL-UHFFFAOYSA-N
M.W :	228.25	Pubchem ID :	12178252
Synonyms :

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.7
Num. rotatable bonds :	7
Num. H-bond acceptors :	5.0
Num. H-bond donors :	1.0
Molar Refractivity :	55.73
TPSA :	88.42 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.84 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.51
Log Po/w (XLOGP3) :	1.2
Log Po/w (WLOGP) :	0.97
Log Po/w (MLOGP) :	0.22
Log Po/w (SILICOS-IT) :	0.39
Consensus Log Po/w :	1.06

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.55
Solubility :	6.45 mg/ml ; 0.0282 mol/l
Class :	Very soluble
Log S (Ali) :	-2.65
Solubility :	0.507 mg/ml ; 0.00222 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.46
Solubility :	8.01 mg/ml ; 0.0351 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.17

Signal Word:	Warning	Class:
Precautionary Statements:	P280-P305+P351+P338	UN#:
Hazard Statements:	H302	Packing Group:
GHS Pictogram:

Related View all 

• 

  Ghk-Cu

• 

  Gly-His-Lys acetate salt

• 

  N-Phenylacetyl-L-Prolylglycine ethyl ester

• 

  L-Phenylalanyl-L-isoleucine

• 

  L-Isoleucyl-L-phenylalanine

• 

  L-Ala-L-phe

• 

  L-Glutathione Reduced

• 

  L-Alanyl-L-tyrosine